N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine

C20H20F3NO2 — CID 102287816

IUPACN-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
SMILESC[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)N(O)Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-16(26-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24(25)14-17-8-4-2-5-9-17/h2-11,16,19,25H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyZRQDKYRBKBLACX-QFBILLFUSA-N
MW363.38 g/mol
LogP4.42
Rot. Bonds7

About N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine

N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine (PubChem CID 102287816) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
PubChem CID102287816
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC NameN-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
SMILESC[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)N(O)Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-16(26-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24(25)14-17-8-4-2-5-9-17/h2-11,16,19,25H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyZRQDKYRBKBLACX-QFBILLFUSA-N
XLogP4.42
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-2-phenyl-piperidine
CID 44276728
Oxazolidine, 2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-, (2R,4S,5S)-
CID 12192955
(2S,4S,5S)-2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 12192956
(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
CID 102287817
N-benzyl-N-[(2S,3S)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
CID 102287818
2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
CID 134831432
(2R,5R)-3-benzyl-5-methyl-5-(4-phenylmethoxydec-2-ynyl)-2-(trifluoromethyl)-1,3-oxazolidine
CID 134952005
N-tert-butyl-N-[[(2S)-2-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 135078232
3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 162412727
(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)propan-1-ol
CID 164683922
(1S)-2-[benzyl(hydroxy)amino]-1-(4-fluorophenyl)pentan-1-ol
CID 164683952
4-(2-Methoxy-1,2-diphenylethyl)morpholine
CID 358999

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine?
The IUPAC name of N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine (CID 102287816) is N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine is C[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine?
The InChIKey is ZRQDKYRBKBLACX-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-16(26-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24(25)14-17-8-4-2-5-9-17/h2-11,16,19,25H,14-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine?
N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine has a molecular weight of 363.38 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine is sourced from PubChem (CID 102287816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).